CAS RN: 42590-00-1
Methyl 4-hydroxy-3-methoxy-5-nitrobenzenecarboxylate
- Product code: SSC-150910
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
42590-00-1 / methyl 4-hydroxy-3-methoxy-5-nitrobenzoate
Basic Information
CAS
42590-00-1
Multi CAS
No
Molecular Formula
C9H9NO6
Molecular Weight
227.170000
Exact Mass
227.042987
InChI
InChI=1S/C9H9NO6/c1-15-7-4-5(9(12)16-2)3-6(8(7)11)10(13)14/h3-4,11H,1-2H3
InChIKey
ZQIHGTCQYHQBMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
52.65
TPSA
98.9
LogP / Solubility
WLOGP
1.1
MLOGP
0.97
XLogP3
1.8
Consensus LogP
1.29
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: starshine_CAS42596-56-5
- Purity/Analytical method: >99.0%
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